4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C78H68F3N23O9 — CID 162101044

IUPAC4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N8O3.C26H24N8O3.C26H23N7O3/c1-2-3-20(38)35-11-10-18(13-35)37-23-21(22(30)32-14-33-23)36(25(37)40)17-7-4-15(5-8-17)24(39)34-19-9-6-16(12-31-19)26(27,28)29;1-3-4-21(35)32-12-10-19(14-32)34-24-22(23(27)29-15-30-24)33(26(34)37)18-7-5-17(6-8-18)25(36)31-20-13-16(2)9-11-28-20;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-18(10-12-19)30-25(35)17-7-4-3-5-8-17/h4-9,12,14,18H,10-11,13H2,1H3,(H2,30,32,33)(H,31,34,39);5-9,11,13,15,19H,10,12,14H2,1-2H3,(H2,27,29,30)(H,28,31,36);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29)/t18-;19-;20-/m111/s1
InChIKeyZEWRLRBRKVASCD-AYLKRRMGSA-N
MW1528.55 g/mol
LogP6.76
Rot. Bonds12

About 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162101044) has the molecular formula C78H68F3N23O9 and a molecular weight of 1528.55 g/mol. Its IUPAC name is 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162101044
Molecular FormulaC78H68F3N23O9
Molecular Weight1528.55 g/mol
Exact Mass1527.55
IUPAC Name4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N8O3.C26H24N8O3.C26H23N7O3/c1-2-3-20(38)35-11-10-18(13-35)37-23-21(22(30)32-14-33-23)36(25(37)40)17-7-4-15(5-8-17)24(39)34-19-9-6-16(12-31-19)26(27,28)29;1-3-4-21(35)32-12-10-19(14-32)34-24-22(23(27)29-15-30-24)33(26(34)37)18-7-5-17(6-8-18)25(36)31-20-13-16(2)9-11-28-20;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-18(10-12-19)30-25(35)17-7-4-3-5-8-17/h4-9,12,14,18H,10-11,13H2,1H3,(H2,30,32,33)(H,31,34,39);5-9,11,13,15,19H,10,12,14H2,1-2H3,(H2,27,29,30)(H,28,31,36);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29)/t18-;19-;20-/m111/s1
InChIKeyZEWRLRBRKVASCD-AYLKRRMGSA-N
XLogP6.76
TPSA410.20 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.55
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyrazine-5,7-dione;6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyridine-5,7-dione;3-(4-fluoro-3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
CID 167676231
4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 117807091
4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 117807092
4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 121403086
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
[(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 129230112
[2-[6-[(3aS,7aR)-6-[2-[4-ethenyl-5-(methylideneamino)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129235992
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[5-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 129236564
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]benzamide
CID 135312028
4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135312029
4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]benzamide
CID 135312133
4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135312134

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162101044) is 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZEWRLRBRKVASCD-AYLKRRMGSA-N. The full InChI is InChI=1S/C26H21F3N8O3.C26H24N8O3.C26H23N7O3/c1-2-3-20(38)35-11-10-18(13-35)37-23-21(22(30)32-14-33-23)36(25(37)40)17-7-4-15(5-8-17)24(39)34-19-9-6-16(12-31-19)26(27,28)29;1-3-4-21(35)32-12-10-19(14-32)34-24-22(23(27)29-15-30-24)33(26(34)37)18-7-5-17(6-8-18)25(36)31-20-13-16(2)9-11-28-20;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-18(10-12-19)30-25(35)17-7-4-3-5-8-17/h4-9,12,14,18H,10-11,13H2,1H3,(H2,30,32,33)(H,31,34,39);5-9,11,13,15,19H,10,12,14H2,1-2H3,(H2,27,29,30)(H,28,31,36);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29)/t18-;19-;20-/m111/s1.
What are the key properties of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1528.55 g/mol, XLogP of 6.76, 12 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162101044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).